Computational Materials Science

about us


III/2016 announced Top10 reviewer for PCCP in 2016
II/2016 invited to join /Computation/ as editorial board member
II/2016 invited by Springer to edit an issue of Topics in Current Chemistry on Theoretical Electrochemistry
I/2016 announced top 10% highly cited author in RSC Physical portfolio of journals
Martin announced top 10% highly cited author RSC Physical
I/2016 invited by ATL to Ningde (CN)
I/2016 invited to the Telluride workshop on ions in solution (US)
IV/2015 Duygu has finished her PhD -- congratulations!
IV/2015 invited to Lawrence Berkeley National Laboratory (US)
III/2015 invited by Wiley-VCH to write a text book on modern comp chem with L. Goerigk and T. Schwabe
II/2015 Tamara has finished her Master and is now leaving for ETH Zürich -- congratulations!
I/2015 invited to join Computational Chemistry Highlights as editorial board member
I/2015 invited to take care of the theo/comp chem 'Notizen' in Nachrichten aus der Chemie
II/2014 finished qualification phase, now reached Habilitation equivalence
(no time for news items before this ...)

our goal

We are applying computational methods to help tackling a grand challenge for science and societies around the globe:
Electrochemical energy storage, with a special focus on molecular materials and quantum chemistry based screening and multiscale methods.

our contributions

We have shown how to identify electrolyte materials in large compound databases in a black-box fashion.
We have suggested a way of how to take solid-electrolyte-interphase features into account when screening electrolyte materials.
We have devised a systematic strategy for the development of new molecular materials in electrochemistry.

group members

picture of Martin Korth
picture of Duygu Yilmazer
picture of Sebastian Dohm
Martin Korth
cv email web
N. Duygu Yilmazer
cv email
Sebastian Dohm
cv email

former group members

Tamara Husch (now ETH Zürich)

Master students who have done projects in our group:
Pascal Heitel, Tamara Husch, Michael Bauer, Tanja Geng


Google Scholar profile

molecular materials for electrochemical energy storage

We develop and apply methods for the systematic computational screening of molecular materials like electrolyte solvents and salts, as well as organic/polymer electrode materials. We use methods at different theoretical level to compute electrochemical stabilities, melting, boiling and flash points, viscosities, salt solubilities, etc., but also solid electrolyte interface formation properties of organic liquid, ionic liquid and polymer-based electrolytes. Successful applications include high-voltage, high/low-temperature and metal-bleaching optimized electrolyte salts and solvents for batteries and super capacitors, including alternative technologies like sodium-ion, magnesium-sulfur and lithium-air.

Selected publications:
High-throughput modeling research toward new molecular materials for advanced batteries, invited article in preparation for J. Materiomics.
Molecular materials for electrochemical energy storage, invited review in preparation for Topics in Current Chemistry.
Cyano Ester as Solvent for High Voltage Electrochemical Double Layer Capacitors
Developing Adaptive QM/MM Computer Simulations for Electrochemistry
Can dispersion corrections annihilate the dispersion-driven nano-aggregation of non-polar groups? An ab initio molecular dynamics study of ionic liquid systems
Rational design of new electrolyte materials for EDLCs (Invited article. Advances in Engineering key scientific article.)
Impact of Selected LiPF6 Hydrolysis Products on the High Voltage Stability of Lithium-Ion Battery Cells
Insights into bulk electrolyte effects on the operative voltage of EDLCs
Alternative single solvent electrolytes based on cyano-esters for safer LIB
Counterintuitive Role of Magnesium Salts as Effective Electrolyte Additives for High Voltage Lithium-Ion Batteries
How to estimate solid-electrolyte-interphase features when screening electrolyte materials
Charting the known chemical space for non-aqueous Lithium-air battery electrolyte solvents
Toward new solvents for EDLCs: From computational screening to electrochemical validation
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties (Computational Chemistry Highlight March 2015)
Computational studies of solid electrolyte interphase formation (Invited review)
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: evaluation of electronic structure theory methods
Computational approaches for the prediction of solidelectrolyte interface formation, Bunsen Magazin 2013, 6, 294. (Invited article)

quantum chemistry based multiscale modelling in electrochemistry

To go beyond currently used classical methods, we are developing a combined quantum/classical treatment of electrochemical systems; hybrid QM/MM approaches are already available in several variants for the modelling of biomolecular systems, but comparably few exist for systems involving surfaces, and there is basically no model available for electrochemistry.

Selected publications:
Developing Adaptive QM/MM Computer Simulations for Electrochemistry

Qreg is a framework for workflow-based adaptive QM/MM computer simulations.
Sources are available at under GPL v3.
An online manual will be added in EARLY 2017.


quantum biochemistry: quantum mechanical methods for computational drug design

Today, computational drug design is dominated by classical approaches; our goal is to make use of quantum level information in the process of virtual screening for new drug candidates - our SQM-DH+ methods are now used in several groups around the world for this purpose.

Selected publications:
N. D. Yilmazer, T. Schwabe, M. Korth, On the delicate balance of biomolecular interactions and its implications for the design of scoring functions, submitted.
N. D. Yilmazer, M. Korth, Semiempirical and molecular mechanics treatment of noncovalent interactions, invited chapter for Encyclopedia of Physical Organic Chemistry (Wiley), in press.
Prospects of applying enhanced semi-empirical QM methods for virtual drug design (Invited review)
Recent progress in treating Protein-Ligand interactions with quantum-mechanical methods(Invited review.)
Enhanced semiempirical quantum-mechanical methods for biomolecular interactions (Invited mini-review)
Benchmark of electronic structure methods for protein-ligand interactions based on highlevel reference data
A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+
Comparison of Molecular Mechanics, Semi-Empirical Quantum Mechanical, and Density Functional Theory Methods for Scoring Protein-Ligand Interactions (Computational Chemistry Highlight November 2013)
Empirical Hydrogen-Bond Potential Functions -- An Old Hat Reconditioned (Invited mini-review, including original research)
Third-generation Hydrogen-bonding Corrections for Semiempirical QM Methods and Force Fields

volunteer computing in chemistry

We try to foster Citizen Cyber Science approaches in computational chemistry. Our main Volunteer Computing project invites volunteers to find safer and greener materials for e-vehicle batteries. The second project, Quantum Medicinal Chemistry at home, which we run in cooperation with Stefan Grimme, lets the public help with developing quantum-mechanics-based approaches for computational drug design.

Selected publications:
Large-scale virtual high-throughput screening for the identification of new battery electrolyte solvents: computing infrastructure and collective properties (Computational Chemistry Highlight March 2015)
Toward the Exact Solution of the Electronic Schroedinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations



computational electrochemistry
DFG research group FOR1376 'Elementary reaction steps in electrocatalysis: Theory meets Experiment' at Ulm University

computer simulation of proton discharge on electrodes
Eckhard Spohr, University Duisburg-Essen


electrolyte materials for supercapacitors
Andrea Balducci, HIU/KIT

combined experimental and computational high-throughput screening of electrolyte materials
Isidora Cekic-Laskovic @ Winter group, MEET, University of Münster

combined experimental and computational investigations of electrolyte materials
Stefano Passerini, HIU/KIT

safer electrolyte materials
Mario Wachtler, ZSW Ulm

molecular dynamics simulations of electrolyte model systems
Barbara Kirchner, Mulliken Center for Theoretical Chemistry, University of Bonn

new collaborations 2015:

screening electrolyte materials
Prof. Venkat Viswanathan, UCM (US)

screening electrolyte materials
Prof. Kristin Persson, LBNL/UCB (US)

SEI structure and functionality
Steve Harris, LBNL (US)

conceptually new electrode materials (with A. Balducci/HIU)
Prof. Philip Tinnefeld, Braunschweig


benchmarking methods for quantum biochemistry
Tobias Schwabe, Center for Bioinformatics, University of Hamburg

enhanced semiempirical methods for quantum biochemistry
Jimmy Kromann @ Jensen group, University of Copenhagen


volunteer computing in chemistry
Stefan Grimme, Mulliken Center for Theoretical Chemistry, University of Bonn

people Martin has worked with in the past as a PhD student or postdoc (in order of appearance ...)

Stefan Grimme, formerly University of Muenster, D (see also above)
Pavel Hobza, Czech Academy of Sciences Prague, CZ
Mike Towler, University of Cambridge, UK
- check out his really cool stuff on Pilot Wave Theory, the best QMC code in the world, and be jealous of not having your own research institute!
Walter Thiel, MPI for Carbon Research, D (see also above)


34 SWS of lectures and practical courses in quantum chemistry WS11/12-WS15/16 (and on-going):


introduction to quantum chemistry (each WS, 2SWS, 3ECTS)
advanced methods of quantum chemistry each SS, 2SWS, 3ECTS)
... more information upcoming ...

practical courses

programming course quantum chemistry I (each SS, 2SWS, 3ECTS)
programming course quantum chemistry II (each WS, 2SWS, 3ECTS)
... more information upcoming ...

evaluation results

... on on average 4.85 out of 5 points
(top 1 professor at Ulm University, top 2 natural science university professor in Germany, since II/2015, as of I/2016)


... of 2 PhD students (1 finished) and 1 Master student (finished)